Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids

Xiao Zheng, Aron J. Cohen, Paula Mori-Sánchez, Xiangqian Hu, and Weitao Yang

Phys. Rev. Lett. 107, 026403 – Published 7 July 2011

Abstract

A novel nonempirical scaling correction method is developed to tackle the challenge of band gap prediction in density functional theory. For finite systems the scaling correction largely restores the straight-line behavior of electronic energy at fractional electron numbers. The scaling correction can be generally applied to a variety of mainstream density functional approximations, leading to significant improvement in the band gap prediction. In particular, the scaled version of a modified local density approximation predicts band gaps with an accuracy consistent for systems of all sizes, ranging from atoms and molecules to solids. The scaled modified local density approximation thus provides a useful tool to quantitatively characterize the size-dependent effect on the energy gaps of nanostructures.

Received 15 April 2011

DOI:https://doi.org/10.1103/PhysRevLett.107.026403

Authors & Affiliations

Xiao Zheng¹, Aron J. Cohen², Paula Mori-Sánchez³, Xiangqian Hu¹, and Weitao Yang¹

¹Department of Chemistry, Duke University, Durham, North Carolina 27708, USA
²Department of Chemistry, Lensfield Road, University of Cambridge, Cambridge, CB2 1EW, United Kingdom
³Departamento de Química, Universidad Autónoma de Madrid, 28049 Madrid, Spain